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Literature summary for 2.1.1.103 extracted from

  • Singh, J.; Mansuri, R.; Vijay, S.; Sahoo, G.C.; Sharma, A.; Kumar, M.
    Docking predictions based Plasmodium falciparum phosphoethanolamine methyl transferase inhibitor identification and in-vitro antimalarial activity analysis (2019), BMC Chem., 13, 43 .
    View publication on PubMedView publication on EuropePMC
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Crystallization (Commentary)

Crystallization (Comment) Organism
molecular docking of inhibitors N-[5-[(9,10-dimethoxy-4-oxo-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-2-yl)amino]pentyl]propanamide and (3S)-1-(4-hydroxyphenyl)-N-[(2S)-1-[[2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide. Both inhibitors form hydrogen interactions with crucial tyrosine residues and also crucial amino acids of phosphatidylcholine binding site Plasmodium falciparum

Inhibitors

Inhibitors Comment Organism Structure
(3S)-1-(4-hydroxyphenyl)-N-[(2S)-1-[[2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide i.e. ZINC12882412. Compound has good druglike properties and affinity for Pmt and inhibits Plasmodium falciparum growth with IC50 value of 2.1 microM. It is nontoxic in vitro against HEK-293 cells Plasmodium falciparum
N-[5-[(9,10-dimethoxy-4-oxo-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-2-yl)amino]pentyl]propanamide i.e. ZINC02103914. Compound has good druglike properties and affinity for Pmt and inhibits Plasmodium falciparum growth with IC50 value of 3 microM. It is nontoxic in vitro against HEK-293 cells Plasmodium falciparum

Organism

Organism UniProt Comment Textmining
Plasmodium falciparum Q6T755
-
-

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.003
-
 pH not specified in the publication, temperature not specified in the publication Plasmodium falciparum N-[5-[(9,10-dimethoxy-4-oxo-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-2-yl)amino]pentyl]propanamide
0.009
-
 pH not specified in the publication, temperature not specified in the publication Plasmodium falciparum (3S)-1-(4-hydroxyphenyl)-N-[(2S)-1-[[2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide